9OJY
Crystal structure of TNF alpha in complex with compound 3.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 251.546, 65.589, 54.416 |
| Unit cell angles | 90.00, 95.08, 90.00 |
Refinement procedure
| Resolution | 125.280 - 2.158 |
| R-factor | 0.2169 |
| Rwork | 0.215 |
| R-free | 0.25320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 125.280 | 2.195 |
| High resolution limit [Å] | 2.158 | 2.158 |
| Number of reflections | 47741 | 2416 |
| <I/σ(I)> | 2.8 | |
| Completeness [%] | 100.0 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.954 | 0.346 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 296 | 20% (w/v) PEG 3000, 0.1M Tris pH 7.0, 0.2M calcium acetate. |
